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MMsINC code: MMs00563201

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)C1(CCC(C(=O)Nc2ccccc2N)C1(C)C)C

InChI:

InChI=1/C16H22N2O3/c1-15(2)10(8-9-16(15,3)14(20)21)13(19)18-12-7-5-4-6-11(12)17/h4-7,10H,8-9,17H2,1-3H3,(H,18,19)(H,20,21)/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.499 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.80301	SlogP: 2.7344	Reactive groups: 0

Topological Properties
Globularity: 0.112907	Sterimol/B1: 2.53051	Sterimol/B2: 3.46608	Sterimol/B3: 3.91794
Sterimol/B4: 5.90398	Sterimol/L: 14.2803

Surface and Volume Properties
Accessible surface: 497.605	Positive charged surface: 316.603	Negative charged surface: 181.002	Volume: 280.875
Hydrophobic surface: 314.809	Hydrophilic surface: 182.796

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00563202
CHEMBLOCK-ZINC04622594